Mrv2304 10302319082D          

 37 37  0  0  0  0            999 V2000
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   -4.2684   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961    1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    2.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -1.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -1.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9204    0.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 22  1  0  0  0  0
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 14 16  2  0  0  0  0
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 17 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  2  0  0  0  0
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 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003486

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=C(C=C(OC2=CNC(=N)NC2=N)C(=C1)C(C)C)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O4S.C6H8O7/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
AIJVJYUOMCRFOE-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O11S

> <MOLECULAR_WEIGHT>
545.52

> <EXACT_MASS>
545.142777883

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000010908179849

> <JCHEM_AVERAGE_POLARIZABILITY>
34.64519843233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; 5-[(2,4-diimino-1,2,3,4-tetrahydropyrimidin-5-yl)oxy]-2-methoxy-4-(propan-2-yl)benzene-1-sulfonamide

> <JCHEM_LOGP>
0.16942871379908128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.594401160306045

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.658499852527606

> <JCHEM_PKA_STRONGEST_BASIC>
22.6407466368256

> <JCHEM_POLAR_SURFACE_AREA>
150.37999999999997

> <JCHEM_REFRACTIVITY>
109.95249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,4-diimino-1,3-dihydropyrimidin-5-yl)oxy]-4-isopropyl-2-methoxybenzenesulfonamide; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003486

> <NAME>
Gefapixant citrate

> <DRUG_DRUGBANK_ID>
DB15097

> <DRUG_NAME>
Gefapixant

> <CAS_NUMBER>
2310299-91-1

> <UNII>
DFK0FC2VVV

$$$$